PubChemLite - Debio-0123 (C26H28Cl2N6O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC2=NC=C3C(=N2)N(CN(C3=O)C4=C(C=CC=C4Cl)Cl)C)C5CCN(CC5)C

InChI

InChI=1S/C26H28Cl2N6O/c1-16-13-18(7-8-19(16)17-9-11-32(2)12-10-17)30-26-29-14-20-24(31-26)33(3)15-34(25(20)35)23-21(27)5-4-6-22(23)28/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,29,30,31)

InChIKey

VWHNEYAANMETIA-UHFFFAOYSA-N

Compound name

6-(2,6-dichlorophenyl)-8-methyl-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	511.17745	228.8
[M+Na]+	533.15939	236.7
[M-H]-	509.16289	233.5
[M+NH4]+	528.20399	230.1
[M+K]+	549.13333	226.6
[M+H-H2O]+	493.16743	213.2
[M+HCOO]-	555.16837	228.2
[M+CH3COO]-	569.18402	232.9
[M+Na-2H]-	531.14484	225.5
[M]+	510.16962	227.6
[M]-	510.17072	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.17745

228.8

[M+Na]+

533.15939

236.7

[M-H]-

509.16289

233.5

[M+NH4]+

528.20399

230.1

[M+K]+

549.13333

226.6

[M+H-H2O]+

493.16743

213.2

[M+HCOO]-

555.16837

228.2

[M+CH3COO]-

569.18402

232.9

[M+Na-2H]-

531.14484

225.5

[M]+

510.16962

227.6

[M]-

510.17072

227.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Debio-0123

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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